Structure of PDB 2fb3 Chain A Binding Site BS04

Receptor Information
>2fb3 Chain A (length=327) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQIKDKLGRPIRDLRLSVTDRCNFRCDYCMPKEVFGDDFVFLPKNELLTF
DEMARIAKVYAELGVKKIRITGGEPLMRRDLDVLIAKLNQIDGIEDIGLT
TNGLLLKKHGQKLYDAGLRRINVSLDAIDDTLFQSINNRNIKATTILEQI
DYATSIGLNVKVNVVIQKGINDDQIIPMLEYFKDKHIEIRFIEFMDVGND
NGWDFSKVVTKDEMLTMIEQHFEIDPVEPKYFGEVAKYYRHKDNGVQFGL
ITSVSQSFCSTCTRARLSSDGKFYGCLFATVDGFNVKAFIRSGVTDEELK
EQFKALWQIRDDRYSDERTAQTVANRQ
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain2fb3 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fb3 Binding of 5'-GTP to the C-terminal FeS cluster of the radical S-adenosylmethionine enzyme MoaA provides insights into its mechanism
Resolution2.349 Å
Binding residue
(original residue number in PDB)		R17 K69 R71 T102 N124 K163 N165 R192 R266 R268
Binding residue
(residue number reindexed from 1)		R15 K67 R69 T100 N122 K161 N163 R190 R264 R266
Annotation score4
Binding affinityMOAD: Kd=0.29uM
Enzymatic activity
Enzyme Commision number 4.1.99.22: GTP 3',8-cyclase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005525 GTP binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0061798 GTP 3',8'-cyclase activity
GO:0061799 cyclic pyranopterin monophosphate synthase activity
GO:1904047 S-adenosyl-L-methionine binding
Biological Process
GO:0006777 Mo-molybdopterin cofactor biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2fb3, PDBe:2fb3, PDBj:2fb3
PDBsum2fb3
PubMed16632608
UniProtP69848|MOAA_STAA8 GTP 3',8-cyclase (Gene Name=moaA)

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